Deciphering the electrochemical sensing capability of novel Ga₁₂As₁₂ nanocluster towards chemical warfare phosgene gas: insights from DFT.

ABSTRACT: The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring have been exploited continuously; however, the utilization of semiconductor nanoclusters, especially for detecting warfare agents, has not been fully investigated yet. To fill this gap, the molecular modelling of novel inorganic semiconductor nanocluster Ga₁₂As₁₂ as a sensor for phosgene gas (highly toxic for living things and the environment) is accomplished employing benchmark DFT and TD-DFT investigations. Computational tools have been applied to explore different adsorption sites and the potential sensing capability of the Ga₁₂As₁₂ nanoclusters. The calculated adsorption energy (-21.34 ± 2.7 kcal mol^-1) for ten selected complexes, namely, Pgn

SUBMITTER: Javed M 

PROVIDER: S-EPMC10543987 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature